data_RY8
#

_chem_comp.id                                   RY8
_chem_comp.name                                 "N-(2,3-dimethyl-5-sulfamoylphenyl)-4-(2-methylthiazol-4-yl)benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H19 N3 O3 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-02
_chem_comp.pdbx_modified_date                   2020-12-11
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       401.502
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RY8
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       7AUD
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
RY8  C4   C1   C  0  1  Y  N  N  -4.428  -14.336  4.055   5.331   0.308  -0.023  C4   RY8   1  
RY8  C5   C2   C  0  1  Y  N  N  -5.261  -14.715  3.054   6.051   1.397  -0.368  C5   RY8   2  
RY8  C6   C3   C  0  1  Y  N  N  -0.152  -14.322  3.897   1.094   0.153  -0.299  C6   RY8   3  
RY8  C7   C4   C  0  1  Y  N  N  -0.840  -13.360  4.628   1.777   1.316  -0.668  C7   RY8   4  
RY8  C8   C5   C  0  1  Y  N  N  -0.884  -15.299  3.230   1.806  -0.959   0.161  C8   RY8   5  
RY8  C10  C6   C  0  1  Y  N  N  -2.266  -15.310  3.289   3.173  -0.908   0.249  C10  RY8   6  
RY8  C13  C7   C  0  1  N  N  N   1.342  -14.282  3.842  -0.378   0.101  -0.389  C13  RY8   7  
RY8  C15  C8   C  0  1  Y  N  N   3.367  -15.689  3.945  -2.434  -1.032  -0.007  C15  RY8   8  
RY8  C17  C9   C  0  1  Y  N  N   5.366  -15.855  5.276  -4.504  -2.235  -0.141  C17  RY8   9  
RY8  C20  C10  C  0  1  Y  N  N   4.101  -15.862  2.774  -3.138   0.154   0.167  C20  RY8  10  
RY8  C21  C11  C  0  1  N  N  N   6.088  -15.845  6.603  -5.252  -3.533  -0.308  C21  RY8  11  
RY8  C22  C12  C  0  1  N  N  N   3.171  -15.520  6.470  -2.364  -3.516  -0.351  C22  RY8  12  
RY8  C1   C13  C  0  1  Y  N  N  -6.374  -13.935  5.043   7.340  -0.543   0.438  C1   RY8  13  
RY8  C11  C14  C  0  1  Y  N  N  -2.955  -14.343  4.015   3.854   0.254  -0.119  C11  RY8  14  
RY8  C12  C15  C  0  1  N  N  N  -7.343  -13.523  6.102   8.332  -1.582   0.892  C12  RY8  15  
RY8  C16  C16  C  0  1  Y  N  N   6.102  -16.027  4.106  -5.201  -1.054   0.033  C16  RY8  16  
RY8  C18  C17  C  0  1  Y  N  N   5.468  -16.030  2.871  -4.518   0.139   0.186  C18  RY8  17  
RY8  C19  C18  C  0  1  Y  N  N   3.979  -15.688  5.208  -3.123  -2.228  -0.162  C19  RY8  18  
RY8  C9   C19  C  0  1  Y  N  N  -2.222  -13.371  4.687   3.144   1.365  -0.579  C9   RY8  19  
RY8  N14  N1   N  0  1  N  N  N   1.969  -15.481  3.878  -1.036  -1.020  -0.033  N14  RY8  20  
RY8  N2   N2   N  0  1  Y  N  N  -5.080  -13.889  5.197   6.065  -0.711   0.404  N2   RY8  21  
RY8  N24  N3   N  0  1  N  N  N   6.781  -17.802  1.253  -5.683   2.276  -1.098  N24  RY8  22  
RY8  O25  O1   O  0  1  N  N  N   5.609  -15.883  0.290  -6.683   1.280   0.926  O25  RY8  23  
RY8  O26  O2   O  0  1  N  N  N   7.674  -15.554  1.600  -4.529   2.540   1.067  O26  RY8  24  
RY8  O27  O3   O  0  1  N  N  N   1.942  -13.212  3.785  -0.998   1.070  -0.784  O27  RY8  25  
RY8  S23  S1   S  0  1  N  N  N   6.435  -16.245  1.405  -5.411   1.642   0.407  S23  RY8  26  
RY8  S3   S2   S  0  1  Y  N  N  -6.908  -14.520  3.509   7.753   1.025  -0.105  S3   RY8  27  
RY8  H1   H1   H  0  1  N  N  N  -4.933  -15.090  2.096   5.654   2.330  -0.740  H1   RY8  28  
RY8  H2   H2   H  0  1  N  N  N  -0.289  -12.595  5.156   1.228   2.175  -1.023  H2   RY8  29  
RY8  H3   H3   H  0  1  N  N  N  -0.368  -16.057  2.660   1.279  -1.857   0.447  H3   RY8  30  
RY8  H4   H4   H  0  1  N  N  N  -2.817  -16.078  2.766   3.724  -1.766   0.605  H4   RY8  31  
RY8  H5   H5   H  0  1  N  N  N   3.612  -15.865  1.811  -2.605   1.085   0.288  H5   RY8  32  
RY8  H6   H6   H  0  1  N  N  N   6.388  -14.816  6.850  -5.449  -3.705  -1.367  H6   RY8  33  
RY8  H7   H7   H  0  1  N  N  N   5.419  -16.230  7.387  -4.652  -4.352   0.088  H7   RY8  34  
RY8  H8   H8   H  0  1  N  N  N   6.982  -16.482  6.538  -6.197  -3.480   0.233  H8   RY8  35  
RY8  H9   H9   H  0  1  N  N  N   2.850  -16.507  6.835  -2.165  -3.967   0.621  H9   RY8  36  
RY8  H10  H10  H  0  1  N  N  N   3.787  -15.028  7.237  -2.958  -4.202  -0.956  H10  RY8  37  
RY8  H11  H11  H  0  1  N  N  N   2.286  -14.902  6.259  -1.421  -3.311  -0.857  H11  RY8  38  
RY8  H12  H12  H  0  1  N  N  N  -8.370  -13.658  5.733   8.643  -2.185   0.038  H12  RY8  39  
RY8  H13  H13  H  0  1  N  N  N  -7.191  -14.142  6.999   9.203  -1.090   1.325  H13  RY8  40  
RY8  H14  H14  H  0  1  N  N  N  -7.181  -12.465  6.355   7.868  -2.225   1.640  H14  RY8  41  
RY8  H15  H15  H  0  1  N  N  N   7.173  -16.159  4.160  -6.281  -1.062   0.048  H15  RY8  42  
RY8  H16  H16  H  0  1  N  N  N  -2.738  -12.616  5.262   3.672   2.263  -0.864  H16  RY8  43  
RY8  H17  H17  H  0  1  N  N  N   1.390  -16.296  3.855  -0.540  -1.818   0.206  H17  RY8  44  
RY8  H18  H18  H  0  1  N  N  N   7.358  -18.092  2.016  -6.166   3.112  -1.192  H18  RY8  45  
RY8  H19  H19  H  0  1  N  N  N   5.934  -18.333  1.256  -5.360   1.811  -1.886  H19  RY8  46  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
RY8  O25  S23  DOUB  N  N   1  
RY8  N24  S23  SING  N  N   2  
RY8  S23  O26  DOUB  N  N   3  
RY8  S23  C18  SING  N  N   4  
RY8  C20  C18  DOUB  Y  N   5  
RY8  C20  C15  SING  Y  N   6  
RY8  C18  C16  SING  Y  N   7  
RY8  C5   S3   SING  Y  N   8  
RY8  C5   C4   DOUB  Y  N   9  
RY8  C8   C10  DOUB  Y  N  10  
RY8  C8   C6   SING  Y  N  11  
RY8  C10  C11  SING  Y  N  12  
RY8  S3   C1   SING  Y  N  13  
RY8  O27  C13  DOUB  N  N  14  
RY8  C13  N14  SING  N  N  15  
RY8  C13  C6   SING  N  N  16  
RY8  N14  C15  SING  N  N  17  
RY8  C6   C7   DOUB  Y  N  18  
RY8  C15  C19  DOUB  Y  N  19  
RY8  C11  C4   SING  N  N  20  
RY8  C11  C9   DOUB  Y  N  21  
RY8  C4   N2   SING  Y  N  22  
RY8  C16  C17  DOUB  Y  N  23  
RY8  C7   C9   SING  Y  N  24  
RY8  C1   N2   DOUB  Y  N  25  
RY8  C1   C12  SING  N  N  26  
RY8  C19  C17  SING  Y  N  27  
RY8  C19  C22  SING  N  N  28  
RY8  C17  C21  SING  N  N  29  
RY8  C5   H1   SING  N  N  30  
RY8  C7   H2   SING  N  N  31  
RY8  C8   H3   SING  N  N  32  
RY8  C10  H4   SING  N  N  33  
RY8  C20  H5   SING  N  N  34  
RY8  C21  H6   SING  N  N  35  
RY8  C21  H7   SING  N  N  36  
RY8  C21  H8   SING  N  N  37  
RY8  C22  H9   SING  N  N  38  
RY8  C22  H10  SING  N  N  39  
RY8  C22  H11  SING  N  N  40  
RY8  C12  H12  SING  N  N  41  
RY8  C12  H13  SING  N  N  42  
RY8  C12  H14  SING  N  N  43  
RY8  C16  H15  SING  N  N  44  
RY8  C9   H16  SING  N  N  45  
RY8  N14  H17  SING  N  N  46  
RY8  N24  H18  SING  N  N  47  
RY8  N24  H19  SING  N  N  48  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
RY8  InChI             InChI                 1.03   "InChI=1S/C19H19N3O3S2/c1-11-8-16(27(20,24)25)9-17(12(11)2)22-19(23)15-6-4-14(5-7-15)18-10-26-13(3)21-18/h4-10H,1-3H3,(H,22,23)(H2,20,24,25)"  
RY8  InChIKey          InChI                 1.03   GGIKQVGRVUTAKR-UHFFFAOYSA-N  
RY8  SMILES_CANONICAL  CACTVS                3.385  "Cc1scc(n1)c2ccc(cc2)C(=O)Nc3cc(cc(C)c3C)[S](N)(=O)=O"  
RY8  SMILES            CACTVS                3.385  "Cc1scc(n1)c2ccc(cc2)C(=O)Nc3cc(cc(C)c3C)[S](N)(=O)=O"  
RY8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1C)NC(=O)c2ccc(cc2)c3csc(n3)C)S(=O)(=O)N"  
RY8  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1C)NC(=O)c2ccc(cc2)c3csc(n3)C)S(=O)(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          RY8
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "~{N}-(2,3-dimethyl-5-sulfamoyl-phenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RY8  "Create component"  2020-11-02  PDBE  
RY8  "Initial release"   2020-12-16  RCSB  
##
